SCS-C005345
4α,5α-dehydrodiodictyonema A
Pathway: Terpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Caulerpa racemosa
(NA)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Bryopsidales
Family
Caulerpaceae
Genus
Caulerpa
Species
Caulerpa racemosa
Zhanjiang
DOI:
10.1016/j.bmc.2014.11.031
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
461.7 Da
Threshold ≤ 500
ALogP
6.67
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H47NO4
Molecular Weight:
461.6900 Da
SMILES:
CC1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O
InChIKey:
HGGYIQWUUJPSKB-MRIFWDATSA-N
InChI:
InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1
Calculated Properties
ALogP:
6.668 lipophilicity
TPSA:
72.47 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
17
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005345
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.